3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 0 0 0 0 0 0999 V2000
0.8259 -1.7901 0.7558 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0151 -0.2020 -0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 -2.5902 1.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5979 -1.5229 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9855 3.4039 -0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6541 0.3498 1.2566 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 -1.2261 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6315 -0.4667 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8416 -0.3682 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7719 -1.4636 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5194 -1.0330 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5167 -0.4263 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 -0.9919 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5517 -1.9251 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 0.3539 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 -0.2657 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 0.3190 -2.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 0.4058 -2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0252 -0.6206 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 -1.7202 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0874 0.4003 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7726 1.2477 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 1.0916 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2815 2.6902 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8802 0.9714 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2221 1.5648 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3485 2.4931 1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5785 1.3210 1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9993 -2.4705 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1677 -1.4789 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1643 -0.4522 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3175 0.5810 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1629 0.8906 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -0.0663 -3.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0515 1.3791 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4137 0.2876 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5797 0.9700 -2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 -2.7613 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6804 -1.7519 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3704 -1.2351 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4877 -0.6190 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2793 0.8118 2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 1.0622 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8574 1.2342 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6138 0.8078 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8873 1.7717 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8151 1.4960 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2126 2.7473 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4679 3.1739 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6141 0.3211 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6571 4.3190 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2027 2.0957 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8249 3.4757 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3577 2.6474 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1256 2.2646 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4735 0.8765 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1912 0.6426 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
4 19 2 0 0 0 0
5 24 1 0 0 0 0
5 51 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
6 43 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
12 19 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]-N-(3-hydroxypropyl)propanamide
4.2 InChl
InChI=1S/C22H29NO5/c1-14(2)10-13-27-19-8-6-17-15(3)18(22(26)28-21(17)16(19)4)7-9-20(25)23-11-5-12-24/h6,8,10,24H,5,7,9,11-13H2,1-4H3,(H,23,25)
4.3 InChlKey
BMLISYWKQYPHKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C)OCC=C(C)C)CCC(=O)NCCCO
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
